{"action":"created","issue":{"url":"https://api.github.com/repos/open-forcefield-group/openforcefield/issues/24","repository_url":"https://api.github.com/repos/open-forcefield-group/openforcefield","labels_url":"https://api.github.com/repos/open-forcefield-group/openforcefield/issues/24/labels{/name}","comments_url":"https://api.github.com/repos/open-forcefield-group/openforcefield/issues/24/comments","events_url":"https://api.github.com/repos/open-forcefield-group/openforcefield/issues/24/events","html_url":"https://github.com/open-forcefield-group/openforcefield/issues/24","id":225167749,"number":24,"title":"Add tip3p.ffxml to data/forcefield/?","user":{"login":"andrrizzi","id":1682142,"avatar_url":"https://avatars0.githubusercontent.com/u/1682142?v=3","gravatar_id":"","url":"https://api.github.com/users/andrrizzi","html_url":"https://github.com/andrrizzi","followers_url":"https://api.github.com/users/andrrizzi/followers","following_url":"https://api.github.com/users/andrrizzi/following{/other_user}","gists_url":"https://api.github.com/users/andrrizzi/gists{/gist_id}","starred_url":"https://api.github.com/users/andrrizzi/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/andrrizzi/subscriptions","organizations_url":"https://api.github.com/users/andrrizzi/orgs","repos_url":"https://api.github.com/users/andrrizzi/repos","events_url":"https://api.github.com/users/andrrizzi/events{/privacy}","received_events_url":"https://api.github.com/users/andrrizzi/received_events","type":"User","site_admin":false},"labels":[],"state":"open","locked":false,"assignee":null,"assignees":[],"milestone":null,"comments":0,"created_at":"2017-04-28T19:09:56Z","updated_at":"2017-04-28T19:26:01Z","closed_at":null,"body":"Is there a file for this somewhere?\r\n\r\nHaving a separate file with the parameters for tip3p water would help setting up simulations in water solvents by simply doing\r\n```python\r\nsmirnoff_ffxml = get_data_filename('forcefield/smirnoff99Frosst.ffxml')\r\ntip3p_ffxml = get_data_filename('forcefield/tip3p.ffxml')\r\nff = ForceField(smirnoff_ffxml, tip3p_ffxml)\r\n```\r\nand avoid hardcoding the parameters in a Python script through `ForceField.addParameter()`. I can work on this today if you agree this is the way to go."},"comment":{"url":"https://api.github.com/repos/open-forcefield-group/openforcefield/issues/comments/298086031","html_url":"https://github.com/open-forcefield-group/openforcefield/issues/24#issuecomment-298086031","issue_url":"https://api.github.com/repos/open-forcefield-group/openforcefield/issues/24","id":298086031,"user":{"login":"davidlmobley","id":7132257,"avatar_url":"https://avatars3.githubusercontent.com/u/7132257?v=3","gravatar_id":"","url":"https://api.github.com/users/davidlmobley","html_url":"https://github.com/davidlmobley","followers_url":"https://api.github.com/users/davidlmobley/followers","following_url":"https://api.github.com/users/davidlmobley/following{/other_user}","gists_url":"https://api.github.com/users/davidlmobley/gists{/gist_id}","starred_url":"https://api.github.com/users/davidlmobley/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/davidlmobley/subscriptions","organizations_url":"https://api.github.com/users/davidlmobley/orgs","repos_url":"https://api.github.com/users/davidlmobley/repos","events_url":"https://api.github.com/users/davidlmobley/events{/privacy}","received_events_url":"https://api.github.com/users/davidlmobley/received_events","type":"User","site_admin":false},"created_at":"2017-04-28T19:26:01Z","updated_at":"2017-04-28T19:26:01Z","body":"Ha, LOL. I don't think we've constructed a SMIRNOFF for TIP3P (or water in general) yet, unless @jchodera did. The hold up was that we didn't support constraints, but now we do support constraints so it should be doable.\r\n\r\nOne issue I had not thought of before is that currently, we treat charge schemes on a \"by system\" basis (charges are assigned in the same way for every component of the system) so there is no mechanism to flag certain molecules as requiring library charges (for TIP3P, in this case) versus using charges calculated via a charging mechanism (AM1-BCC).  I'll create an issue to note this as it's something we'll have to resolve eventually.\r\n\r\nSo, then the question is, how do we deal with charges for water in the interim? I suspect this means we actually have to split the system (with ParmEd, perhaps) and set up both pieces of it separately, using one charging scheme for the solute and another for the water, and then re-combine. If you don't already have an example of splitting/re-combining in this way I can get you one.\r\n\r\nBut, then there's the issue of the parameter file. We don't currently have one, but I or @bannanc (or you if you like) can create one and put it here and get the others to check it. "}}
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